Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization 6Agua-solo CONF60 water EM64L-G16RevC.01 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7991,2.3544,.5961;.0795,2.2138,.1705;-.6659,2.1311,1.5256;2.4431,-.3459,1.4467;-1.7744,-1.9648,1.2889;-3.3658,.7333,-.3113;.9111,-2.4387,-.3515;-.0323,-2.2505,-.1343;1.6258,1.9419,-.6175;1.4784,1.7695,-1.5556;.9444,-2.4948,-1.3144;1.954,1.0889,-.247;-1.6993,-1.9577,.3268;-1.9912,-1.0573,.0493;2.5339,-.3962,.4872;1.938,-1.1309,.209;-2.4619,.5111,-.5658;-1.8935,1.1894,-.1309; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359620/Gau-17341.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359620/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF60 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 8 9 9 12 13 14 15 17 2 3 18 9 15 13 17 8 11 16 13 10 12 15 14 17 16 18 0.9863 0.9651 1.756 1.7567 0.9651 0.965 0.965 0.9863 0.9651 1.7547 1.7542 0.9652 0.9862 1.7552 0.9864 1.7492 0.9861 0.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 5 5 8 4 4 12 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 10 12 12 8 14 14 12 16 16 14 18 18 105.059 106.3737 109.3458 105.2959 110.3173 109.989 109.2165 104.9729 105.1536 109.5587 105.325 111.0778 109.9226 105.2126 108.2249 111.4584 105.3787 107.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 7 9 13 7 1 1 7 9 13 7 1 2 8 12 14 16 18 2 8 12 14 16 18 9 13 15 17 15 17 9 13 15 17 15 17 5 1 3 4 1 7 5 1 3 4 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0946 178.1548 179.8786 180.8949 177.1235 178.7711 182.7976 182.0496 175.4809 182.2977 181.8465 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 11 11 16 16 8 8 11 11 2 2 10 10 5 5 8 8 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 10 12 10 12 6 14 6 14 5 14 5 14 4 12 4 12 4 16 4 16 6 18 6 18 155.4133 43.2893 39.6357 -72.4884 -168.6068 71.5839 78.8961 -40.9132 175.6567 -68.4918 -64.7822 51.0693 61.8985 -56.1725 177.475 59.404 -47.8337 66.3626 -163.3279 -49.1316 -58.9346 57.2384 -178.0959 -61.923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 274.8084303050 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00058 0.00244 0.00272 0.00341 0.00957 0.01181 0.01202 0.01383 0.01718 0.01966 0.02334 0.02823 0.03656 0.03739 0.04294 0.04515 0.04698 0.04941 0.05769 0.06378 0.06490 0.06624 0.06879 0.07109 0.08549 0.08553 0.09683 0.09944 0.10398 0.10997 0.11782 0.12268 0.13588 0.14603 0.15398 0.49090 0.49452 0.49647 0.50058 0.50431 0.51018 0.54281 0.54387 0.54420 0.54428 0.54539 0.54940 -1.22532310e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86377 1.82392 3.31313 3.32283 1.82394 1.82358 1.82357 1.86279 1.82377 3.32104 3.32393 1.82404 1.86336 3.32003 1.86361 3.30961 1.86304 1.86402 1.83402 1.84496 1.91276 1.83744 1.94104 1.90885 1.90311 1.83784 1.83511 1.90682 1.83783 1.92841 1.92018 1.83578 1.90605 1.93667 1.83872 1.88713 3.12777 3.15163 3.11357 3.13901 3.16142 3.09049 3.10817 3.18840 3.17313 3.06315 3.17731 3.18661 2.71644 0.75952 0.69578 -1.26114 -2.91633 1.27913 1.40685 -0.68088 3.05009 -1.22198 -1.15350 0.85761 1.13889 -0.93319 -3.12406 1.08705 -0.87163 1.13128 -2.88578 -0.88287 -1.06794 0.95711 -3.13556 -1.11051 0.00004 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00004 -0.00003 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00010 0.00004 -0.00001 -0.00007 0.00002 -0.00002 0.00005 -0.00000 0.00004 0.00002 -0.00014 -0.00001 0.00004 -0.00007 0.00002 -0.00003 0.00008 -0.00000 0.00014 -0.00001 0.00000 0.00008 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00004 0.00001 0.00005 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00002 0.00005 0.00003 0.00008 0.00007 0.00007 0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00003 0.00004 0.00003 0.00004 -0.00010 -0.00009 -0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00002 0.00005 0.00003 0.00008 0.00007 0.00007 0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00003 0.00004 0.00003 0.00004 -0.00010 -0.00009 -0.00009 -0.00007 1.86377 1.82392 3.31314 3.32282 1.82394 1.82358 1.82357 1.86279 1.82377 3.32104 3.32392 1.82403 1.86337 3.32003 1.86361 3.30959 1.86304 1.86402 1.83402 1.84495 1.91277 1.83744 1.94104 1.90885 1.90311 1.83784 1.83511 1.90682 1.83783 1.92840 1.92018 1.83579 1.90606 1.93668 1.83873 1.88714 3.12776 3.15161 3.11358 3.13901 3.16139 3.09047 3.10816 3.18839 3.17314 3.06315 3.17732 3.18663 2.71644 0.75952 0.69577 -1.26114 -2.91628 1.27915 1.40690 -0.68085 3.05017 -1.22191 -1.15343 0.85767 1.13883 -0.93324 -3.12412 1.08699 -0.87160 1.13132 -2.88575 -0.88283 -1.06803 0.95703 -3.13565 -1.11058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000039 0.000132 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.843759e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 8 9 9 12 13 14 15 17 2 3 18 9 15 13 17 8 11 16 13 10 12 15 14 17 16 18 0.9863 0.9652 1.7532 1.7584 0.9652 0.965 0.965 0.9857 0.9651 1.7574 1.7589 0.9652 0.9861 1.7569 0.9862 1.7514 0.9859 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 5 5 8 4 4 12 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 10 12 12 8 14 14 12 16 16 14 18 18 105.0817 105.7086 109.593 105.2776 111.2134 109.3691 109.0404 105.3005 105.1442 109.2527 105.3 110.49 110.0182 105.1827 109.2087 110.9631 105.351 108.1247 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 7 9 13 7 1 1 7 9 13 7 2 8 12 14 16 18 2 8 12 14 16 9 13 15 17 15 17 9 13 15 17 15 5 1 3 4 1 7 5 1 3 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2081 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5753 178.3946 179.8521 181.1363 177.072 178.0849 182.6821 181.8071 175.5055 182.0466 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 11 11 16 16 8 8 11 11 2 2 10 10 5 5 8 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 10 12 10 12 6 14 6 14 5 14 5 14 4 12 4 12 4 16 4 16 6 18 6 155.6407 43.5173 39.8651 -72.2582 -167.0933 73.2888 80.6065 -39.0115 174.7574 -70.0143 -66.0908 49.1376 65.2534 -53.4678 -178.9956 62.2832 -49.9406 64.8174 -165.343 -50.5849 -61.1882 54.8386 -179.6543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0118707452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.799,2.3544,.5961;.0795,2.2138,.1705;-.6659,2.1311,1.5256;2.4431,-.3459,1.4467;-1.7744,-1.9648,1.2889;-3.3658,.7333,-.3113;.9111,-2.4387,-.3515;-.0323,-2.2505,-.1343;1.6258,1.9419,-.6175;1.4784,1.7695,-1.5556;.9444,-2.4948,-1.3144;1.954,1.0888,-.247;-1.6993,-1.9577,.3269;-1.9912,-1.0573,.0493;2.534,-.3962,.4872;1.938,-1.1309,.209;-2.4619,.5111,-.5658;-1.8935,1.1894,-.1309; 0.000000 0.986306 0.000000 0.965144 1.548854 0.000000 4.304277 3.710494 3.975953 0.000000 4.481823 4.706245 4.249880 4.520312 0.000000 3.168490 3.780706 3.552087 6.164318 3.517578 0.000000 5.176520 4.754987 5.185938 3.155994 3.182365 5.324971 0.000000 4.725036 4.476057 4.728105 3.500660 2.267553 4.477313 0.986263 0.000000 2.742789 1.756656 3.143351 3.187944 5.518905 5.144932 4.446512 4.534211 0.000000 3.187297 2.265764 3.771335 3.797360 5.711145 5.107604 4.413714 4.523578 0.965235 0.000000 5.495828 5.012356 5.661960 3.806244 3.801269 5.477624 0.965090 1.551228 4.542532 4.304383 0.000000 3.145153 2.225699 3.330592 2.272996 5.058188 5.332067 3.679985 3.887088 0.986244 1.549856 3.873144 0.000000 4.413248 4.537593 4.384422 4.583827 0.965025 3.228930 2.739664 1.754168 5.211035 5.247203 3.157695 4.791397 0.000000 3.655115 3.873323 3.755273 4.703454 1.551587 2.285986 3.239219 2.301011 4.745816 4.754422 3.541702 4.500985 0.986400 0.000000 4.322755 3.596746 4.207697 0.965117 4.654593 6.059709 2.740241 3.226514 2.740726 3.158727 3.190083 1.755173 4.514899 4.594137 0.000000 4.448457 3.826593 4.376643 1.550265 3.955195 5.645916 1.754688 2.292036 3.197327 3.426041 2.273344 2.266195 3.731939 3.933178 0.986108 0.000000 2.740944 3.146397 3.197486 5.370622 3.169020 0.964986 4.486006 3.703386 4.331177 4.253097 4.604150 4.464936 2.733697 1.749162 5.185557 4.759772 0.000000 1.755978 2.243373 2.266674 4.863382 3.461167 1.551853 4.591075 3.911134 3.631567 3.706144 4.798712 3.850578 3.186177 2.256080 4.743239 4.492219 0.986078 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.799,-2.3544,.5961;-.0795,-2.2138,.1705;.6659,-2.1311,1.5256;-2.4431,.3459,1.4467;1.7744,1.9648,1.2889;3.3658,-.7333,-.3113;-.9111,2.4387,-.3515;.0323,2.2505,-.1343;-1.6258,-1.9419,-.6175;-1.4784,-1.7695,-1.5556;-.9444,2.4948,-1.3144;-1.954,-1.0888,-.247;1.6993,1.9577,.3269;1.9912,1.0573,.0493;-2.534,.3962,.4872;-1.938,1.1309,.209;2.4619,-.5111,-.5658;1.8935,-1.1894,-.1309; 1.3281557 1.3088945 0.7253425 -19.12301 -19.12281 -19.12267 -19.12264 -19.12262 -19.12253 -1.02331 -1.01664 -1.01649 -1.00291 -1.00278 -0.99574 -0.53349 -0.53298 -0.53187 -0.53008 -0.52925 -0.52827 -0.43217 -0.41724 -0.41468 -0.38958 -0.38627 -0.37803 -0.32700 -0.32623 -0.32405 -0.32182 -0.32036 -0.31701 0.00534 0.04513 0.04701 0.07257 0.08436 0.08635 0.11612 0.12111 0.12193 0.13906 0.14339 0.15139 0.15506 0.16500 0.16691 0.16983 0.18332 0.19091 0.20023 0.21488 0.22630 0.23112 0.23287 0.23666 0.24699 0.26614 0.28472 0.28545 0.28925 0.29451 0.31115 0.33060 0.34893 0.38065 0.39462 0.41674 0.47855 0.49547 0.50284 0.51270 0.51775 0.52456 0.60102 0.60544 0.61336 0.62015 0.62299 0.64357 0.90979 0.94072 0.95034 0.96394 0.98048 0.98451 0.99477 0.99882 1.01535 1.02080 1.03730 1.05060 1.06816 1.07275 1.09045 1.09647 1.10722 1.13805 1.21557 1.22907 1.25068 1.25420 1.26039 1.28654 1.29517 1.30803 1.32543 1.33991 1.35206 1.38043 1.38743 1.39806 1.40838 1.42017 1.45913 1.46705 1.57126 1.58180 1.59496 1.63270 1.63728 1.66421 1.67620 1.69357 1.71536 1.75506 1.80130 1.82862 2.01414 2.02369 2.02844 2.03188 2.03978 2.04870 2.27205 2.28591 2.29061 2.34602 2.35308 2.36298 2.54687 2.55932 2.57078 2.58025 2.59100 2.59679 2.70012 2.72963 2.73498 2.75099 2.76392 2.77294 3.05826 3.08222 3.08915 3.10540 3.11371 3.11777 3.12489 3.13057 3.14190 3.14642 3.15602 3.17200 3.29266 3.30495 3.31178 3.31497 3.32027 3.33408 3.66573 3.67642 3.70719 3.71341 3.72655 3.72764 3.87197 3.87857 3.89648 3.90967 3.92309 3.93053 4.97593 4.98645 4.99927 5.00002 5.00280 5.02315 5.37504 5.38855 5.38921 5.39894 5.40063 5.40965 5.65332 5.65427 5.65680 5.66000 5.66632 5.67852 49.84270 49.88501 49.89208 49.91009 49.91248 49.93021 1-A. 2.4029 0.3104 2.6926 3.6222 -45.0574 -58.3625 -26.7198 -2.7444 6.0308 -1.3576 -1.6775 -14.9826 16.6601 -2.7444 6.0308 -1.3576 66.0487 10.2019 8.9489 3.7358 -8.9073 15.6682 -13.1514 3.2487 -2.9402 6.0821 -810.8527 -1043.1180 -71.4214 -52.3279 8.7456 -6.1021 -9.4189 20.7381 -4.5332 -337.7971 -131.6686 -104.6296 2.9743 19.8588 6.7697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8078,2.3607,.6197;.0725,2.2261,.1957;-.6769,2.1317,1.5482;2.4931,-.3516,1.4107;-1.7956,-1.9611,1.291;-3.3427,.7327,-.3626;.9027,-2.4551,-.3231;-.0427,-2.2691,-.115;1.6139,1.9604,-.6076;1.4562,1.7995,-1.5462;.9405,-2.5357,-1.2841;1.9483,1.1036,-.252;-1.717,-1.9636,.3292;-1.9907,-1.0603,.0435;2.5411,-.3949,.4477;1.9392,-1.1327,.1921;-2.4299,.5138,-.5864;-1.879,1.192,-.1289; 0.000000 0.986263 0.000000 0.965178 1.549082 0.000000 4.344922 3.739078 4.029230 0.000000 4.483889 4.714123 4.250731 4.582407 0.000000 3.168845 3.769024 3.565771 6.194966 3.519221 0.000000 5.196788 4.782489 5.199501 3.155963 3.182811 5.309140 0.000000 4.749801 4.507447 4.747111 3.526356 2.268144 4.467899 0.985744 0.000000 2.744255 1.758368 3.150288 3.192476 5.532445 5.112246 4.481404 4.568978 0.000000 3.183048 2.265158 3.773003 3.800752 5.724252 5.056559 4.461387 4.566058 0.965238 0.000000 5.536780 5.061453 5.694006 3.800368 3.800992 5.466009 0.965097 1.550629 4.596290 4.373661 0.000000 3.152154 2.231414 3.345018 2.275783 5.078465 5.305148 3.709811 3.918963 0.986050 1.549606 3.914789 0.000000 4.428446 4.557858 4.397587 4.636091 0.964996 3.223626 2.744059 1.758946 5.231651 5.267621 3.161054 4.814583 0.000000 3.665361 3.883347 3.765454 4.740896 1.551127 2.282058 3.232849 2.298006 4.747755 4.752546 3.539887 4.503923 0.986177 0.000000 4.340313 3.609401 4.236796 0.965187 4.687428 6.045488 2.742793 3.241241 2.742408 3.157224 3.184983 1.756886 4.539457 4.598206 0.000000 4.464613 3.842718 4.397618 1.549828 3.980357 5.629052 1.757416 2.305188 3.211279 3.442760 2.268246 2.279989 3.751966 3.933370 0.985880 0.000000 2.738192 3.131456 3.201124 5.382742 3.170526 0.964991 4.470967 3.696647 4.294839 4.204358 4.598416 4.430422 2.735687 1.751368 5.158158 4.733522 0.000000 1.753230 2.232229 2.267220 4.885528 3.459124 1.551827 4.590933 3.918086 3.608265 3.674427 4.814530 3.830265 3.192823 2.261660 4.731614 4.481723 0.986399 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4832,-2.4472,.618;-.3715,-2.1954,.1952;.3856,-2.2028,1.5466;-2.4221,.6841,1.4138;2.044,1.7026,1.2881;3.2126,-1.1744,-.3679;-.5657,2.5551,-.3222;.3464,2.2437,-.1155;-1.8644,-1.7247,-.6058;-1.6878,-1.5862,-1.5447;-.5937,2.6403,-1.2831;-2.0801,-.8308,-.2498;1.965,1.7158,.3264;2.1144,.784,.0402;-2.4652,.7336,.4508;-1.7699,1.3839,.1944;2.3372,-.8347,-.5904;1.7007,-1.4329,-.1321; 1.3212864 1.3101424 0.7230053 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 9.45389387e-01 1.22132730e-01 1.05935460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000139924 0.000040342 -0.000002774 0.000015091 -0.000012409 0.000006535 0.000022965 -0.000024959 0.000036649 0.000050369 0.000014601 0.000004316 0.000027036 -0.000018539 -0.000009255 -0.000048740 -0.000079620 0.000056963 -0.000148711 0.000006148 0.000093629 0.000191815 -0.000010328 -0.000070849 -0.000010317 -0.000118706 -0.000072352 -0.000018130 0.000078164 0.000015027 0.000023565 0.000035767 0.000001991 0.000116788 0.000072675 0.000041904 -0.000128295 0.000014181 -0.000031971 -0.000027732 -0.000093425 0.000051131 -0.000043241 -0.000054112 -0.000008259 -0.000019278 -0.000032699 -0.000041917 0.000116881 0.000049894 -0.000129126 0.000019860 0.000133027 0.000058358 0.000191815 0.000068536 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874380137599 -458.874381035304 -0.000000897705 -458.874381041677 -0.000000006372 -458.874381043495 -0.000000001818 -458.874381044017 -0.000000000523 -458.874381044018 -0.000000000001 -458.874381044 6 4.572869510019e+02 -1.634365959977e+03 4.436423467065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324528270 LenY= 11324483729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2511.900S Mon Nov 7 16:29:54 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.737062 0.428684 0.310026 0.312889 0.315241 0.324738 -0.752859 0.436166 -0.743497 0.311974 0.315125 0.431715 -0.750569 0.439348 -0.746711 0.434719 -0.769816 0.439889 0.00000 -19.12298 -19.12285 -19.12272 -19.12271 -19.12268 -19.12259 -1.02328 -1.01662 -1.01653 -1.00297 -1.00286 -0.99584 -0.53349 -0.53326 -0.53189 -0.53007 -0.52897 -0.52808 -0.43218 -0.41731 -0.41479 -0.38957 -0.38641 -0.37782 -0.32697 -0.32638 -0.32400 -0.32183 -0.32044 -0.31711 0.00543 0.04508 0.04667 0.07307 0.08406 0.08613 0.11594 0.12119 0.12212 0.13866 0.14315 0.15133 0.15506 0.16486 0.16656 0.16970 0.18410 0.19102 0.20156 0.21433 0.22569 0.23094 0.23242 0.23689 0.24742 0.26620 0.28442 0.28510 0.28861 0.29408 0.31098 0.33165 0.35244 0.37942 0.39201 0.41554 0.47882 0.49648 0.50235 0.51109 0.51827 0.52746 0.60103 0.60605 0.61365 0.62027 0.62125 0.64335 0.90906 0.94095 0.95278 0.96246 0.97988 0.98435 0.99538 0.99896 1.01486 1.02223 1.03639 1.05008 1.06802 1.07272 1.09083 1.09617 1.10740 1.13570 1.21561 1.22878 1.25104 1.25563 1.26257 1.28476 1.29635 1.30774 1.32527 1.33816 1.35097 1.37968 1.38627 1.39675 1.40853 1.41801 1.45736 1.46535 1.57145 1.58250 1.59482 1.63232 1.63522 1.66287 1.67648 1.69570 1.71667 1.75371 1.80190 1.82786 2.01391 2.02402 2.02802 2.03131 2.03967 2.04854 2.27104 2.28576 2.28901 2.34642 2.35211 2.36125 2.54859 2.55835 2.57038 2.57894 2.59073 2.59820 2.69809 2.72815 2.73357 2.75273 2.76274 2.77273 3.05887 3.08242 3.08904 3.10348 3.11359 3.11678 3.12461 3.12995 3.14238 3.14709 3.15683 3.17139 3.29258 3.30425 3.31148 3.31523 3.32034 3.33449 3.66481 3.67625 3.70637 3.71348 3.72647 3.72746 3.87202 3.87893 3.89609 3.91088 3.92278 3.93050 4.97567 4.98745 4.99916 4.99998 5.00342 5.02158 5.37441 5.38698 5.38949 5.39940 5.40173 5.41076 5.65279 5.65449 5.65668 5.65936 5.66636 5.67772 49.84312 49.88481 49.89113 49.90979 49.91197 49.92976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.736860 0.427978 0.310525 0.313304 0.315085 0.324934 -0.752971 0.436106 -0.742953 0.311605 0.315257 0.432309 -0.749707 0.438566 -0.747682 0.434837 -0.770818 0.440485 -0.00000 9.33285923e-01 1.12959648e-02 1.04808726e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3722 0.0287 2.6640 3.5672 -45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852 -2.3481 -13.9451 16.2932 -4.5983 5.2700 -2.0852 59.5943 8.9744 9.3550 7.7301 -15.6721 17.1391 -12.3059 4.7191 -5.6121 3.4384 -839.9259 -1044.7142 -72.0541 -77.5856 2.5392 -15.2061 -18.5703 19.9908 -7.2935 -324.2252 -127.2940 -107.7225 9.5570 16.5232 9.4065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.874381 4.154E-9 6.189E-5 -1.0024487,-11.1228105,12.1252592,-2.1452161,-4.072414,1.0116675 C01 [X(H12O6)] -0.9218094 -0.1366784 1.049392 -0.000063082 0.000061601 0.000123672 0.000011060 -0.000009128 -0.000090327 0.000041083 0.000008888 0.000009282 0.000011041 0.000024750 -0.000033943 0.000005433 0.000002240 0.000016422 -0.000024601 0.000045299 -0.000052795 0.000093808 -0.000107693 -0.000023190 -0.000039024 0.000197866 0.000001963 -0.000019079 -0.000037860 -0.000008054 -0.000021320 0.000015447 0.000028744 -0.000025792 0.000000113 -0.000000225 0.000035304 -0.000005518 -0.000024546 -0.000038018 -0.000107735 0.000059356 0.000041232 0.000036370 -0.000073765 0.000023624 -0.000062536 0.000081655 -0.000090471 0.000060608 -0.000041247 0.000062948 -0.000106706 0.000141318 -0.000004145 -0.000016006 -0.000114319 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8078,2.3607,.6197;.0725,2.2261,.1957;-.6769,2.1317,1.5482;2.4931,-.3516,1.4107;-1.7956,-1.9611,1.291;-3.3427,.7327,-.3626;.9027,-2.4551,-.3231;-.0427,-2.2691,-.115;1.6139,1.9604,-.6076;1.4562,1.7995,-1.5462;.9405,-2.5357,-1.2841;1.9483,1.1036,-.252;-1.717,-1.9636,.3292;-1.9907,-1.0603,.0435;2.5411,-.3949,.4477;1.9392,-1.1327,.1921;-2.4299,.5138,-.5864;-1.879,1.192,-.1289; Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization 6Agua-solo CONF60 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8078,2.3607,.6197;.0725,2.2261,.1957;-.6769,2.1317,1.5482;2.4931,-.3516,1.4107;-1.7956,-1.9611,1.291;-3.3427,.7327,-.3626;.9027,-2.4551,-.3231;-.0427,-2.2691,-.115;1.6139,1.9604,-.6076;1.4562,1.7995,-1.5462;.9405,-2.5357,-1.2841;1.9483,1.1036,-.252;-1.717,-1.9636,.3292;-1.9907,-1.0603,.0435;2.5411,-.3949,.4477;1.9392,-1.1327,.1921;-2.4299,.5138,-.5864;-1.879,1.192,-.1289; Optimization 6Agua-solo CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 8 9 9 12 13 14 15 17 2 3 18 9 15 13 17 8 11 16 13 10 12 15 14 17 16 18 0.9863 0.9652 1.7532 1.7584 0.9652 0.965 0.965 0.9857 0.9651 1.7574 1.7589 0.9652 0.9861 1.7569 0.9862 1.7514 0.9859 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 5 5 8 4 4 12 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 11 16 16 10 12 12 8 14 14 12 16 16 14 18 18 105.0817 105.7086 109.593 105.2776 111.2134 109.3691 109.0404 105.3005 105.1442 109.2527 105.3 110.49 110.0182 105.1827 109.2087 110.9631 105.351 108.1247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 7 9 13 7 1 1 7 9 13 7 1 2 8 12 14 16 18 2 8 12 14 16 18 9 13 15 17 15 17 9 13 15 17 15 17 5 1 3 4 1 7 5 1 3 4 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5753 178.3946 179.8521 181.1363 177.072 178.0849 182.6821 181.8071 175.5055 182.0466 182.5791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 11 11 16 16 8 8 11 11 2 2 10 10 5 5 8 8 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 10 12 10 12 6 14 6 14 5 14 5 14 4 12 4 12 4 16 4 16 6 18 6 18 155.6407 43.5173 39.8651 -72.2582 -167.0933 73.2888 80.6065 -39.0115 174.7574 -70.0143 -66.0908 49.1376 65.2534 -53.4678 -178.9956 62.2832 -49.9406 64.8174 -165.343 -50.5849 -61.1882 54.8386 -179.6543 -63.6275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00011 0.00031 0.00043 0.00104 0.00162 0.00309 0.00352 0.00371 0.00438 0.00465 0.00562 0.00919 0.00996 0.01282 0.01314 0.01358 0.01400 0.01477 0.01548 0.01677 0.01725 0.01751 0.01766 0.01809 0.01895 0.01917 0.01963 0.02016 0.02072 0.02113 0.06098 0.06742 0.06884 0.06963 0.07048 0.07379 0.43910 0.44042 0.45015 0.45029 0.45640 0.45734 0.52617 0.52656 0.52689 0.52707 0.52734 0.52753 Angle between quadratic step and forces= 74.02 degrees. 1 2 3 0.04562483 0.00150986 0.00000091 0.00116580 0.00018973 0.00018972 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86377 1.82392 3.31313 3.32283 1.82394 1.82358 1.82357 1.86279 1.82377 3.32104 3.32393 1.82404 1.86336 3.32003 1.86361 3.30961 1.86304 1.86402 1.83402 1.84496 1.91276 1.83744 1.94104 1.90885 1.90311 1.83784 1.83511 1.90682 1.83783 1.92841 1.92018 1.83578 1.90605 1.93667 1.83872 1.88713 3.12777 3.15163 3.11357 3.13901 3.16142 3.09049 3.10817 3.18840 3.17313 3.06315 3.17731 3.18661 2.71644 0.75952 0.69578 -1.26114 -2.91633 1.27913 1.40685 -0.68088 3.05009 -1.22198 -1.15350 0.85761 1.13889 -0.93319 -3.12406 1.08705 -0.87163 1.13128 -2.88578 -0.88287 -1.06794 0.95711 -3.13556 -1.11051 0.00004 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00004 -0.00003 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00010 0.00004 -0.00001 -0.00007 0.00002 -0.00002 0.00005 -0.00000 0.00004 0.00002 -0.00014 -0.00001 0.00004 -0.00007 0.00002 -0.00003 0.00008 -0.00000 0.00014 -0.00001 0.00000 0.00008 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00004 0.00001 0.00005 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00003 0.00603 0.00064 -0.00006 -0.00001 0.00003 0.00048 0.00001 -0.00134 -0.00159 -0.00003 -0.00000 0.00120 0.00028 -0.00824 0.00017 -0.00043 0.00007 -0.02506 0.00471 -0.00025 -0.00755 0.00494 -0.01056 0.00180 -0.00007 0.00597 -0.00084 -0.03360 -0.00529 -0.00028 0.00263 0.02491 0.00156 0.00157 -0.00589 -0.00030 -0.00237 -0.01304 0.00427 -0.00556 -0.00941 -0.00371 0.00216 0.00132 -0.00771 0.00114 -0.00873 -0.00322 -0.00153 0.00398 0.09416 0.06199 0.10588 0.07372 0.05810 0.04283 0.05860 0.04332 -0.01588 -0.01100 -0.01553 -0.01065 -0.00206 -0.00431 0.00885 0.00661 -0.11581 -0.09928 -0.09870 -0.08217 0.00017 0.00002 0.00599 0.00067 -0.00005 -0.00001 0.00003 0.00045 0.00001 -0.00130 -0.00162 -0.00003 0.00005 0.00126 0.00022 -0.00829 0.00021 -0.00047 0.00014 -0.02525 0.00461 -0.00010 -0.00777 0.00490 -0.01052 0.00191 -0.00020 0.00582 -0.00086 -0.03404 -0.00518 -0.00022 0.00241 0.02500 0.00161 0.00086 -0.00596 -0.00059 -0.00216 -0.01370 0.00406 -0.00618 -0.00951 -0.00359 0.00181 0.00158 -0.00745 0.00091 -0.00871 -0.00312 -0.00140 0.00419 0.09408 0.06200 0.10589 0.07381 0.05818 0.04262 0.05857 0.04301 -0.01588 -0.01101 -0.01561 -0.01074 -0.00208 -0.00429 0.00888 0.00666 -0.11578 -0.09916 -0.09873 -0.08211 1.86393 1.82395 3.31912 3.32350 1.82389 1.82357 1.82360 1.86324 1.82378 3.31973 3.32231 1.82400 1.86342 3.32129 1.86383 3.30132 1.86325 1.86356 1.83416 1.81971 1.91737 1.83734 1.93327 1.91375 1.89259 1.83975 1.83491 1.91264 1.83697 1.89437 1.91500 1.83557 1.90846 1.96167 1.84033 1.88799 3.12181 3.15105 3.11141 3.12531 3.16549 3.08431 3.09866 3.18481 3.17494 3.06473 3.16986 3.18752 2.70773 0.75640 0.69438 -1.25695 -2.82225 1.34113 1.51274 -0.60707 3.10827 -1.17936 -1.09493 0.90062 1.12301 -0.94420 -3.13967 1.07630 -0.87371 1.12698 -2.87690 -0.87621 -1.18372 0.85795 3.04890 -1.19262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000039 0.223571 0.046089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.890265e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 274.5653651491 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0118404843 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965178 1.549082 0.000000 4.344922 3.739078 4.029230 0.000000 4.483889 4.714123 4.250731 4.582407 0.000000 3.168845 3.769024 3.565771 6.194966 3.519221 0.000000 5.196788 4.782489 5.199501 3.155963 3.182811 5.309140 0.000000 4.749801 4.507447 4.747111 3.526356 2.268144 4.467899 0.985744 0.000000 2.744255 1.758368 3.150288 3.192476 5.532445 5.112246 4.481404 4.568978 0.000000 3.183048 2.265158 3.773003 3.800752 5.724252 5.056559 4.461387 4.566058 0.965238 0.000000 5.536780 5.061453 5.694006 3.800368 3.800992 5.466009 0.965097 1.550629 4.596290 4.373661 0.000000 3.152154 2.231414 3.345018 2.275783 5.078465 5.305148 3.709811 3.918963 0.986050 1.549606 3.914789 0.000000 4.428446 4.557858 4.397587 4.636091 0.964996 3.223626 2.744059 1.758946 5.231651 5.267621 3.161054 4.814583 0.000000 3.665361 3.883347 3.765454 4.740896 1.551127 2.282058 3.232849 2.298006 4.747755 4.752546 3.539887 4.503923 0.986177 0.000000 4.340313 3.609401 4.236796 0.965187 4.687428 6.045488 2.742793 3.241241 2.742408 3.157224 3.184983 1.756886 4.539457 4.598206 0.000000 4.464613 3.842718 4.397618 1.549828 3.980357 5.629052 1.757416 2.305188 3.211279 3.442760 2.268246 2.279989 3.751966 3.933370 0.985880 0.000000 2.738192 3.131456 3.201124 5.382742 3.170526 0.964991 4.470967 3.696647 4.294839 4.204358 4.598416 4.430422 2.735687 1.751368 5.158158 4.733522 0.000000 1.753230 2.232229 2.267220 4.885528 3.459124 1.551827 4.590933 3.918086 3.608265 3.674427 4.814530 3.830265 3.192823 2.261660 4.731614 4.481723 0.986399 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4832,-2.4472,.618;-.3715,-2.1954,.1952;.3856,-2.2028,1.5466;-2.4221,.6841,1.4138;2.044,1.7026,1.2881;3.2126,-1.1744,-.3679;-.5657,2.5551,-.3222;.3464,2.2437,-.1155;-1.8644,-1.7247,-.6058;-1.6878,-1.5862,-1.5447;-.5937,2.6403,-1.2831;-2.0801,-.8308,-.2498;1.965,1.7158,.3264;2.1144,.784,.0402;-2.4652,.7336,.4508;-1.7699,1.3839,.1944;2.3372,-.8347,-.5904;1.7007,-1.4329,-.1321; 1.3212864 1.3101424 0.7230053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874381044030 -458.874381044 1 4.572869512731e+02 -1.634365947826e+03 4.436423342845e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324528270 LenY= 11324483729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.49D+01 1.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.77D-01 1.71D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.08D-02 1.79D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.94D-05 6.45D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 2.90D-08 1.84D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.52D-11 6.63D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.79D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.337 -0.018 64.452 0.132 0.284 61.939 59.733 -0.318 58.478 0.144 0.098 59.874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1167.100S Mon Nov 7 16:32:36 2022 -19.12298 -19.12285 -19.12272 -19.12271 -19.12268 -19.12259 -1.02328 -1.01662 -1.01653 -1.00297 -1.00286 -0.99584 -0.53349 -0.53326 -0.53189 -0.53007 -0.52897 -0.52808 -0.43218 -0.41731 -0.41479 -0.38957 -0.38641 -0.37782 -0.32697 -0.32638 -0.32400 -0.32183 -0.32044 -0.31711 0.00543 0.04508 0.04667 0.07307 0.08406 0.08613 0.11594 0.12119 0.12212 0.13866 0.14315 0.15133 0.15506 0.16486 0.16656 0.16970 0.18410 0.19102 0.20156 0.21433 0.22569 0.23094 0.23242 0.23689 0.24742 0.26620 0.28442 0.28510 0.28861 0.29408 0.31098 0.33165 0.35244 0.37942 0.39201 0.41554 0.47882 0.49648 0.50235 0.51109 0.51827 0.52746 0.60103 0.60605 0.61365 0.62027 0.62125 0.64335 0.90906 0.94095 0.95278 0.96246 0.97988 0.98435 0.99538 0.99896 1.01486 1.02223 1.03639 1.05008 1.06802 1.07272 1.09083 1.09617 1.10740 1.13570 1.21561 1.22878 1.25104 1.25563 1.26257 1.28476 1.29635 1.30774 1.32527 1.33816 1.35097 1.37968 1.38627 1.39675 1.40853 1.41801 1.45736 1.46535 1.57145 1.58250 1.59482 1.63232 1.63522 1.66287 1.67648 1.69570 1.71667 1.75371 1.80190 1.82786 2.01391 2.02402 2.02802 2.03131 2.03967 2.04854 2.27104 2.28576 2.28901 2.34642 2.35211 2.36125 2.54859 2.55835 2.57038 2.57894 2.59073 2.59820 2.69809 2.72815 2.73357 2.75273 2.76274 2.77273 3.05887 3.08242 3.08904 3.10348 3.11359 3.11678 3.12461 3.12995 3.14238 3.14709 3.15683 3.17139 3.29258 3.30425 3.31148 3.31523 3.32034 3.33449 3.66481 3.67625 3.70637 3.71348 3.72647 3.72746 3.87202 3.87893 3.89609 3.91088 3.92278 3.93050 4.97567 4.98745 4.99916 4.99998 5.00342 5.02158 5.37441 5.38698 5.38949 5.39940 5.40173 5.41076 5.65279 5.65449 5.65668 5.65936 5.66636 5.67772 49.84312 49.88481 49.89113 49.90979 49.91197 49.92976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.736860 0.427978 0.310525 0.313304 0.315085 0.324934 -0.752971 0.436106 -0.742953 0.311605 0.315257 0.432308 -0.749707 0.438566 -0.747682 0.434837 -0.770818 0.440485 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.001644 -0.001608 0.000960 0.003944 0.000458 -0.005399 0.00000 9.33285883e-01 1.12959236e-02 1.04808726e+00 6.53367291e+01 -1.84902219e-02 6.44516218e+01 1.31671906e-01 2.83782424e-01 6.19385812e+01 -27.7653 -10.0671 -0.0016 -0.0014 -0.0006 10.5833 17.4647 31.5339 35.3711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1215 31.3041 34.2777 36.0473 40.7572 59.6496 173.0891 203.3123 203.5987 213.3449 241.8139 249.6496 252.3957 254.5535 257.5425 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8078,2.3607,.6197;.0725,2.2261,.1957;-.6769,2.1317,1.5482;2.4931,-.3516,1.4107;-1.7956,-1.9611,1.291;-3.3427,.7327,-.3626;.9027,-2.4551,-.3231;-.0427,-2.2691,-.115;1.6139,1.9604,-.6076;1.4562,1.7995,-1.5462;.9405,-2.5357,-1.2841;1.9483,1.1036,-.252;-1.717,-1.9636,.3292;-1.9907,-1.0603,.0435;2.5411,-.3949,.4477;1.9392,-1.1327,.1921;-2.4299,.5138,-.5864;-1.879,1.192,-.1289; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 274.5653651491 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0118404843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965178 1.549082 0.000000 4.344922 3.739078 4.029230 0.000000 4.483889 4.714123 4.250731 4.582407 0.000000 3.168845 3.769024 3.565771 6.194966 3.519221 0.000000 5.196788 4.782489 5.199501 3.155963 3.182811 5.309140 0.000000 4.749801 4.507447 4.747111 3.526356 2.268144 4.467899 0.985744 0.000000 2.744255 1.758368 3.150288 3.192476 5.532445 5.112246 4.481404 4.568978 0.000000 3.183048 2.265158 3.773003 3.800752 5.724252 5.056559 4.461387 4.566058 0.965238 0.000000 5.536780 5.061453 5.694006 3.800368 3.800992 5.466009 0.965097 1.550629 4.596290 4.373661 0.000000 3.152154 2.231414 3.345018 2.275783 5.078465 5.305148 3.709811 3.918963 0.986050 1.549606 3.914789 0.000000 4.428446 4.557858 4.397587 4.636091 0.964996 3.223626 2.744059 1.758946 5.231651 5.267621 3.161054 4.814583 0.000000 3.665361 3.883347 3.765454 4.740896 1.551127 2.282058 3.232849 2.298006 4.747755 4.752546 3.539887 4.503923 0.986177 0.000000 4.340313 3.609401 4.236796 0.965187 4.687428 6.045488 2.742793 3.241241 2.742408 3.157224 3.184983 1.756886 4.539457 4.598206 0.000000 4.464613 3.842718 4.397618 1.549828 3.980357 5.629052 1.757416 2.305188 3.211279 3.442760 2.268246 2.279989 3.751966 3.933370 0.985880 0.000000 2.738192 3.131456 3.201124 5.382742 3.170526 0.964991 4.470967 3.696647 4.294839 4.204358 4.598416 4.430422 2.735687 1.751368 5.158158 4.733522 0.000000 1.753230 2.232229 2.267220 4.885528 3.459124 1.551827 4.590933 3.918086 3.608265 3.674427 4.814530 3.830265 3.192823 2.261660 4.731614 4.481723 0.986399 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4832,-2.4472,.618;-.3715,-2.1954,.1952;.3856,-2.2028,1.5466;-2.4221,.6841,1.4138;2.044,1.7026,1.2881;3.2126,-1.1744,-.3679;-.5657,2.5551,-.3222;.3464,2.2437,-.1155;-1.8644,-1.7247,-.6058;-1.6878,-1.5862,-1.5447;-.5937,2.6403,-1.2831;-2.0801,-.8308,-.2498;1.965,1.7158,.3264;2.1144,.784,.0402;-2.4652,.7336,.4508;-1.7699,1.3839,.1944;2.3372,-.8347,-.5904;1.7007,-1.4329,-.1321; 1.3212864 1.3101424 0.7230053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874381044016 -458.874381044 1 4.572869508479e+02 -1.634365947666e+03 4.436423345498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324528270 LenY= 11324483729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.900S Mon Nov 7 16:32:43 2022 -19.12298 -19.12285 -19.12272 -19.12271 -19.12268 -19.12259 -1.02328 -1.01662 -1.01653 -1.00297 -1.00286 -0.99584 -0.53349 -0.53326 -0.53189 -0.53007 -0.52897 -0.52808 -0.43218 -0.41731 -0.41479 -0.38957 -0.38641 -0.37782 -0.32697 -0.32638 -0.32400 -0.32183 -0.32044 -0.31711 0.00543 0.04508 0.04667 0.07307 0.08406 0.08613 0.11594 0.12119 0.12212 0.13866 0.14315 0.15133 0.15506 0.16486 0.16656 0.16970 0.18410 0.19102 0.20156 0.21433 0.22569 0.23094 0.23242 0.23689 0.24742 0.26620 0.28442 0.28510 0.28861 0.29408 0.31098 0.33165 0.35244 0.37942 0.39201 0.41554 0.47882 0.49648 0.50235 0.51109 0.51827 0.52746 0.60103 0.60605 0.61365 0.62027 0.62125 0.64335 0.90906 0.94095 0.95278 0.96246 0.97988 0.98435 0.99538 0.99896 1.01486 1.02223 1.03639 1.05008 1.06802 1.07272 1.09083 1.09617 1.10740 1.13570 1.21561 1.22878 1.25104 1.25563 1.26257 1.28476 1.29635 1.30774 1.32527 1.33816 1.35097 1.37968 1.38627 1.39675 1.40853 1.41801 1.45736 1.46535 1.57145 1.58250 1.59482 1.63232 1.63522 1.66287 1.67648 1.69570 1.71667 1.75371 1.80190 1.82786 2.01391 2.02402 2.02802 2.03131 2.03967 2.04854 2.27104 2.28576 2.28901 2.34642 2.35211 2.36125 2.54859 2.55835 2.57038 2.57894 2.59073 2.59820 2.69809 2.72815 2.73357 2.75273 2.76274 2.77273 3.05887 3.08242 3.08904 3.10348 3.11359 3.11678 3.12461 3.12995 3.14238 3.14709 3.15683 3.17139 3.29258 3.30425 3.31148 3.31523 3.32034 3.33449 3.66481 3.67625 3.70637 3.71348 3.72647 3.72746 3.87202 3.87893 3.89609 3.91088 3.92278 3.93050 4.97567 4.98745 4.99916 4.99998 5.00342 5.02158 5.37441 5.38698 5.38949 5.39940 5.40173 5.41076 5.65279 5.65449 5.65668 5.65936 5.66636 5.67772 49.84312 49.88481 49.89113 49.90979 49.91197 49.92976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.736860 0.427978 0.310525 0.313304 0.315085 0.324934 -0.752971 0.436106 -0.742953 0.311605 0.315257 0.432309 -0.749707 0.438566 -0.747682 0.434836 -0.770818 0.440485 0.00000 2.3722 0.0287 2.6640 3.5672 -45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852 -2.3481 -13.9451 16.2932 -4.5983 5.2700 -2.0852 59.5943 8.9744 9.3550 7.7301 -15.6721 17.1391 -12.3059 4.7191 -5.6121 3.4384 -839.9259 -1044.7142 -72.0541 -77.5856 2.5392 -15.2061 -18.5703 19.9908 -7.2935 -324.2252 -127.2940 -107.7225 9.5570 16.5232 9.4065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR LAMSABHI 07-Nov-2022 0 Wavefunction 6Agua-solo CONF60water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.874381 RMSD=8.162e-10 Dipole=-0.9218094,-0.1366783,1.0493919 Quadrupole=-1.0024487,-11.1228104,12.1252592,-2.1452165,-4.0724142,1.0116676 PG=C01 [X(H12O6)] 0 -0.8077587968 2.3607452859 0.6197438754 0 0.0724608829 2.2261475077 0.1957017692 0 -0.6769164561 2.1316573399 1.5481664067 0 2.4931214995 -0.3516190041 1.4107029889 0 -1.7956492484 -1.9611443712 1.291013961 0 -3.3427221877 0.7327211501 -0.3626394016 0 0.9026752379 -2.4550686174 -0.3231020609 0 -0.0427409514 -2.2691003819 -0.1150275969 0 1.6138790987 1.9603869743 -0.6075788019 0 1.4562301239 1.7995351914 -1.5461722295 0 0.9404625692 -2.535692575 -1.2840828865 0 1.9482877199 1.1036305088 -0.2520033057 0 -1.7170163943 -1.9636026399 0.3292302286 0 -1.9906841873 -1.0602848145 0.0434525144 0 2.541133281 -0.394909151 0.4476837801 0 1.9392110214 -1.1326786698 0.1920582291 0 -2.4299362279 0.5137533569 -0.5864303672 0 -1.8789769845 1.1920329099 -0.1288681031 Gaussian 16 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8078,2.3607,.6197;.0725,2.2261,.1957;-.6769,2.1317,1.5482;2.4931,-.3516,1.4107;-1.7956,-1.9611,1.291;-3.3427,.7327,-.3626;.9027,-2.4551,-.3231;-.0427,-2.2691,-.115;1.6139,1.9604,-.6076;1.4562,1.7995,-1.5462;.9405,-2.5357,-1.2841;1.9483,1.1036,-.252;-1.717,-1.9636,.3292;-1.9907,-1.0603,.0435;2.5411,-.3949,.4477;1.9392,-1.1327,.1921;-2.4299,.5138,-.5864;-1.879,1.192,-.1289; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 274.5653651491 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0118404843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965178 1.549082 0.000000 4.344922 3.739078 4.029230 0.000000 4.483889 4.714123 4.250731 4.582407 0.000000 3.168845 3.769024 3.565771 6.194966 3.519221 0.000000 5.196788 4.782489 5.199501 3.155963 3.182811 5.309140 0.000000 4.749801 4.507447 4.747111 3.526356 2.268144 4.467899 0.985744 0.000000 2.744255 1.758368 3.150288 3.192476 5.532445 5.112246 4.481404 4.568978 0.000000 3.183048 2.265158 3.773003 3.800752 5.724252 5.056559 4.461387 4.566058 0.965238 0.000000 5.536780 5.061453 5.694006 3.800368 3.800992 5.466009 0.965097 1.550629 4.596290 4.373661 0.000000 3.152154 2.231414 3.345018 2.275783 5.078465 5.305148 3.709811 3.918963 0.986050 1.549606 3.914789 0.000000 4.428446 4.557858 4.397587 4.636091 0.964996 3.223626 2.744059 1.758946 5.231651 5.267621 3.161054 4.814583 0.000000 3.665361 3.883347 3.765454 4.740896 1.551127 2.282058 3.232849 2.298006 4.747755 4.752546 3.539887 4.503923 0.986177 0.000000 4.340313 3.609401 4.236796 0.965187 4.687428 6.045488 2.742793 3.241241 2.742408 3.157224 3.184983 1.756886 4.539457 4.598206 0.000000 4.464613 3.842718 4.397618 1.549828 3.980357 5.629052 1.757416 2.305188 3.211279 3.442760 2.268246 2.279989 3.751966 3.933370 0.985880 0.000000 2.738192 3.131456 3.201124 5.382742 3.170526 0.964991 4.470967 3.696647 4.294839 4.204358 4.598416 4.430422 2.735687 1.751368 5.158158 4.733522 0.000000 1.753230 2.232229 2.267220 4.885528 3.459124 1.551827 4.590933 3.918086 3.608265 3.674427 4.814530 3.830265 3.192823 2.261660 4.731614 4.481723 0.986399 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4832,-2.4472,.618;-.3715,-2.1954,.1952;.3856,-2.2028,1.5466;-2.4221,.6841,1.4138;2.044,1.7026,1.2881;3.2126,-1.1744,-.3679;-.5657,2.5551,-.3222;.3464,2.2437,-.1155;-1.8644,-1.7247,-.6058;-1.6878,-1.5862,-1.5447;-.5937,2.6403,-1.2831;-2.0801,-.8308,-.2498;1.965,1.7158,.3264;2.1144,.784,.0402;-2.4652,.7336,.4508;-1.7699,1.3839,.1944;2.3372,-.8347,-.5904;1.7007,-1.4329,-.1321; 1.3212864 1.3101424 0.7230053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874381044017 -458.874381044 1 4.572869508479e+02 -1.634365947666e+03 4.436423345498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324528270 LenY= 11324483729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8320 158.30 0.0129 0.000 29 33 -0.10087 30 31 0.68121 -458.586560521 2 Singlet-A 7.9219 156.51 0.0129 0.000 29 31 0.67573 30 33 -0.11539 3 Singlet-A 7.9640 155.68 0.0085 0.000 28 31 0.67599 4 Singlet-A 8.0123 154.74 0.0718 0.000 27 31 0.67625 5 Singlet-A 8.0759 153.52 0.1404 0.000 25 31 0.12159 26 31 0.66740 6 Singlet-A 8.1077 152.92 0.2349 0.000 25 31 0.66235 26 31 -0.12489 27 33 -0.10057 28 32 0.11350 7 Singlet-A 8.9906 137.90 0.0151 0.000 25 32 0.12271 28 31 -0.14197 28 32 0.32939 28 33 0.12383 28 35 0.12819 29 32 -0.18962 30 32 0.48426 30 33 0.10274 8 Singlet-A 9.0327 137.26 0.0102 0.000 28 32 0.12666 29 31 0.14256 29 33 0.15140 30 32 -0.24090 30 33 0.55175 9 Singlet-A 9.0446 137.08 0.0083 0.000 25 33 0.12301 28 32 0.35278 29 32 -0.26883 29 33 -0.25545 30 31 -0.14255 30 32 -0.34104 30 33 -0.16691 10 Singlet-A 9.0866 136.45 0.0266 0.000 27 31 -0.13648 27 32 0.20158 27 33 -0.11230 28 32 0.14906 28 33 -0.15497 29 32 0.38426 29 33 -0.36823 30 33 0.18880 11 Singlet-A 9.1229 135.90 0.0490 0.000 25 31 -0.15885 27 33 -0.21423 28 32 0.31519 29 32 0.25789 29 33 0.37138 30 33 -0.18608 30 36 -0.11266 12 Singlet-A 9.1704 135.20 0.0180 0.000 24 31 -0.15919 25 33 -0.22893 26 31 0.13735 26 32 0.24027 27 32 0.42962 28 33 0.21970 29 32 -0.16585 29 36 -0.10781 30 34 -0.17652 13 Singlet-A 9.2339 134.27 0.0047 0.000 27 32 -0.26846 28 33 0.52365 29 32 0.23227 29 33 -0.22643 14 Singlet-A 9.2569 133.94 0.0398 0.000 27 32 0.10510 27 33 0.59759 28 32 0.15304 29 32 0.19638 29 33 0.12394 15 Singlet-A 9.2877 133.49 0.0337 0.000 23 31 0.10710 24 31 -0.12597 25 32 0.14705 25 33 -0.16152 26 32 0.44942 27 32 -0.32117 28 33 -0.26327 30 34 -0.10316 16 Singlet-A 9.3075 133.21 0.0072 0.000 25 32 0.58100 25 33 0.19239 27 32 0.13506 28 32 -0.17774 30 33 0.12429 17 Singlet-A 9.3360 132.80 0.0054 0.000 24 31 0.16486 25 32 -0.19048 25 33 0.47338 26 32 0.31302 26 33 -0.18839 27 33 -0.10930 30 33 0.12903 18 Singlet-A 9.3529 132.56 0.0237 0.000 25 33 0.16072 26 32 0.15367 26 33 0.61682 19 Singlet-A 9.5437 129.91 0.0198 0.000 24 31 0.57099 25 32 0.13931 25 33 -0.21776 26 32 0.17430 27 33 0.10917 30 34 0.14466 20 Singlet-A 9.6080 129.04 0.0115 0.000 23 31 -0.10898 24 31 -0.23009 26 32 0.16563 28 34 -0.20016 30 34 0.54333 PT994.900S Mon Nov 7 16:34:50 2022 -19.12298 -19.12285 -19.12272 -19.12271 -19.12268 -19.12259 -1.02328 -1.01662 -1.01653 -1.00297 -1.00286 -0.99584 -0.53349 -0.53326 -0.53189 -0.53007 -0.52897 -0.52808 -0.43218 -0.41731 -0.41479 -0.38957 -0.38641 -0.37782 -0.32697 -0.32638 -0.32400 -0.32183 -0.32044 -0.31711 0.00543 0.04508 0.04667 0.07307 0.08406 0.08613 0.11594 0.12119 0.12212 0.13866 0.14315 0.15133 0.15506 0.16486 0.16656 0.16970 0.18410 0.19102 0.20156 0.21433 0.22569 0.23094 0.23242 0.23689 0.24742 0.26620 0.28442 0.28510 0.28861 0.29408 0.31098 0.33165 0.35244 0.37942 0.39201 0.41554 0.47882 0.49648 0.50235 0.51109 0.51827 0.52746 0.60103 0.60605 0.61365 0.62027 0.62125 0.64335 0.90906 0.94095 0.95278 0.96246 0.97988 0.98435 0.99538 0.99896 1.01486 1.02223 1.03639 1.05008 1.06802 1.07272 1.09083 1.09617 1.10740 1.13570 1.21561 1.22878 1.25104 1.25563 1.26257 1.28476 1.29635 1.30774 1.32527 1.33816 1.35097 1.37968 1.38627 1.39675 1.40853 1.41801 1.45736 1.46535 1.57145 1.58250 1.59482 1.63232 1.63522 1.66287 1.67648 1.69570 1.71667 1.75371 1.80190 1.82786 2.01391 2.02402 2.02802 2.03131 2.03967 2.04854 2.27104 2.28576 2.28901 2.34642 2.35211 2.36125 2.54859 2.55835 2.57038 2.57894 2.59073 2.59820 2.69809 2.72815 2.73357 2.75273 2.76274 2.77273 3.05887 3.08242 3.08904 3.10348 3.11359 3.11678 3.12461 3.12995 3.14238 3.14709 3.15683 3.17139 3.29258 3.30425 3.31148 3.31523 3.32034 3.33449 3.66481 3.67625 3.70637 3.71348 3.72647 3.72746 3.87202 3.87893 3.89609 3.91088 3.92278 3.93050 4.97567 4.98745 4.99916 4.99998 5.00342 5.02158 5.37441 5.38698 5.38949 5.39940 5.40173 5.41076 5.65279 5.65449 5.65668 5.65936 5.66636 5.67772 49.84312 49.88481 49.89113 49.90979 49.91197 49.92976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.736860 0.427978 0.310525 0.313304 0.315085 0.324934 -0.752971 0.436106 -0.742953 0.311605 0.315257 0.432309 -0.749707 0.438566 -0.747682 0.434836 -0.770818 0.440485 -0.00000 2.3722 0.0287 2.6640 3.5672 -45.5572 -57.1542 -26.9159 -4.5983 5.2700 -2.0852 -2.3481 -13.9451 16.2932 -4.5983 5.2700 -2.0852 59.5943 8.9744 9.3550 7.7301 -15.6721 17.1391 -12.3059 4.7191 -5.6121 3.4384 -839.9259 -1044.7142 -72.0541 -77.5856 2.5392 -15.2061 -18.5703 19.9908 -7.2935 -324.2252 -127.2940 -107.7225 9.5570 16.5232 9.4065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR LAMSABHI 07-Nov-2022 0 Electronicspectrum 6Agua-solo CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.874381 RMSD=8.162e-10 PG=C01 [X(H12O6)] 0 -0.8077587968 2.3607452859 0.6197438754 0 0.0724608829 2.2261475077 0.1957017692 0 -0.6769164561 2.1316573399 1.5481664067 0 2.4931214995 -0.3516190041 1.4107029889 0 -1.7956492484 -1.9611443712 1.291013961 0 -3.3427221877 0.7327211501 -0.3626394016 0 0.9026752379 -2.4550686174 -0.3231020609 0 -0.0427409514 -2.2691003819 -0.1150275969 0 1.6138790987 1.9603869743 -0.6075788019 0 1.4562301239 1.7995351914 -1.5461722295 0 0.9404625692 -2.535692575 -1.2840828865 0 1.9482877199 1.1036305088 -0.2520033057 0 -1.7170163943 -1.9636026399 0.3292302286 0 -1.9906841873 -1.0602848145 0.0434525144 0 2.541133281 -0.394909151 0.4476837801 0 1.9392110214 -1.1326786698 0.1920582291 0 -2.4299362279 0.5137533569 -0.5864303672 0 -1.8789769845 1.1920329099 -0.1288681031 Gaussian 16 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8078,2.3607,.6197;.0725,2.2261,.1957;-.6769,2.1317,1.5482;2.4931,-.3516,1.4107;-1.7956,-1.9611,1.291;-3.3427,.7327,-.3626;.9027,-2.4551,-.3231;-.0427,-2.2691,-.115;1.6139,1.9604,-.6076;1.4562,1.7995,-1.5462;.9405,-2.5357,-1.2841;1.9483,1.1036,-.252;-1.717,-1.9636,.3292;-1.9907,-1.0603,.0435;2.5411,-.3949,.4477;1.9392,-1.1327,.1921;-2.4299,.5138,-.5864;-1.879,1.192,-.1289; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 274.5653651491 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0118404843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986263 0.000000 0.965178 1.549082 0.000000 4.344922 3.739078 4.029230 0.000000 4.483889 4.714123 4.250731 4.582407 0.000000 3.168845 3.769024 3.565771 6.194966 3.519221 0.000000 5.196788 4.782489 5.199501 3.155963 3.182811 5.309140 0.000000 4.749801 4.507447 4.747111 3.526356 2.268144 4.467899 0.985744 0.000000 2.744255 1.758368 3.150288 3.192476 5.532445 5.112246 4.481404 4.568978 0.000000 3.183048 2.265158 3.773003 3.800752 5.724252 5.056559 4.461387 4.566058 0.965238 0.000000 5.536780 5.061453 5.694006 3.800368 3.800992 5.466009 0.965097 1.550629 4.596290 4.373661 0.000000 3.152154 2.231414 3.345018 2.275783 5.078465 5.305148 3.709811 3.918963 0.986050 1.549606 3.914789 0.000000 4.428446 4.557858 4.397587 4.636091 0.964996 3.223626 2.744059 1.758946 5.231651 5.267621 3.161054 4.814583 0.000000 3.665361 3.883347 3.765454 4.740896 1.551127 2.282058 3.232849 2.298006 4.747755 4.752546 3.539887 4.503923 0.986177 0.000000 4.340313 3.609401 4.236796 0.965187 4.687428 6.045488 2.742793 3.241241 2.742408 3.157224 3.184983 1.756886 4.539457 4.598206 0.000000 4.464613 3.842718 4.397618 1.549828 3.980357 5.629052 1.757416 2.305188 3.211279 3.442760 2.268246 2.279989 3.751966 3.933370 0.985880 0.000000 2.738192 3.131456 3.201124 5.382742 3.170526 0.964991 4.470967 3.696647 4.294839 4.204358 4.598416 4.430422 2.735687 1.751368 5.158158 4.733522 0.000000 1.753230 2.232229 2.267220 4.885528 3.459124 1.551827 4.590933 3.918086 3.608265 3.674427 4.814530 3.830265 3.192823 2.261660 4.731614 4.481723 0.986399 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4832,-2.4472,.618;-.3715,-2.1954,.1952;.3856,-2.2028,1.5466;-2.4221,.6841,1.4138;2.044,1.7026,1.2881;3.2126,-1.1744,-.3679;-.5657,2.5551,-.3222;.3464,2.2437,-.1155;-1.8644,-1.7247,-.6058;-1.6878,-1.5862,-1.5447;-.5937,2.6403,-1.2831;-2.0801,-.8308,-.2498;1.965,1.7158,.3264;2.1144,.784,.0402;-2.4652,.7336,.4508;-1.7699,1.3839,.1944;2.3372,-.8347,-.5904;1.7007,-1.4329,-.1321; 1.3212864 1.3101424 0.7230053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 3.28D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 364 364 364 364 364 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.879192015643 -458.890574087714 -0.011382072071 -458.890625934414 -0.000051846700 -458.890636564641 -0.000010630227 -458.890642590329 -0.000006025689 -458.890642631857 -0.000000041528 -458.890642631924 -0.000000000067 -458.890642631999 -0.000000000075 -458.890642632 8 4.572499294562e+02 -1.634470600016e+03 4.437677467030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324328182 LenY= 11324184857 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT296.300S Mon Nov 7 16:35:27 2022 -19.12275 -19.12261 -19.12250 -19.12250 -19.12245 -19.12237 -1.02231 -1.01563 -1.01553 -1.00192 -1.00180 -0.99474 -0.53241 -0.53218 -0.53081 -0.52894 -0.52786 -0.52696 -0.43228 -0.41740 -0.41491 -0.38984 -0.38668 -0.37825 -0.32722 -0.32657 -0.32422 -0.32211 -0.32076 -0.31745 0.00441 0.04372 0.04573 0.07057 0.08237 0.08435 0.11486 0.12011 0.12074 0.13770 0.14290 0.15006 0.15326 0.16315 0.16457 0.16806 0.18244 0.18985 0.19975 0.21134 0.22225 0.22723 0.23114 0.23477 0.24437 0.26214 0.28054 0.28265 0.28342 0.29111 0.30894 0.32348 0.34034 0.36399 0.37742 0.39851 0.45947 0.48119 0.48605 0.49472 0.50072 0.50605 0.53743 0.54147 0.57152 0.58540 0.59325 0.60110 0.60548 0.61532 0.62852 0.63708 0.64543 0.65326 0.65966 0.70599 0.72160 0.73682 0.75945 0.76498 0.78765 0.80917 0.81950 0.82698 0.84575 0.85109 0.85521 0.87413 0.88486 0.89380 0.90669 0.91342 0.91981 0.92671 0.93925 0.94516 0.95194 0.99259 0.99605 1.00899 1.01775 1.03042 1.03863 1.04182 1.04299 1.06703 1.08110 1.08604 1.09629 1.10822 1.11221 1.12182 1.13478 1.14249 1.14857 1.15873 1.18312 1.20967 1.21796 1.24858 1.25725 1.26381 1.27237 1.29396 1.29778 1.31653 1.33999 1.34844 1.37416 1.38889 1.41634 1.45880 1.51074 1.52374 1.54041 1.54682 1.55673 1.57046 1.58301 1.58999 1.63485 1.64596 1.66088 1.67319 1.68980 1.70947 1.81073 1.82855 1.83643 1.88626 1.89799 1.93896 2.18458 2.20316 2.21844 2.22984 2.23878 2.24426 2.62473 2.65262 2.69443 2.72113 2.75009 2.76173 2.79303 2.80926 2.81874 2.84474 2.84754 2.86166 3.06669 3.08562 3.11156 3.12605 3.13851 3.15085 3.16192 3.19679 3.20390 3.21816 3.23194 3.25292 3.28911 3.32391 3.33675 3.35075 3.37582 3.39195 3.40026 3.41215 3.44369 3.45375 3.45861 3.46619 3.48688 3.51303 3.52205 3.57718 3.58274 3.60306 3.78973 3.79300 3.81628 3.82410 3.85081 3.88073 3.99995 4.00609 4.01794 4.02908 4.03488 4.03652 4.11925 4.12350 4.14112 4.17173 4.18361 4.25689 4.27628 4.31140 4.32362 4.33082 4.33574 4.34445 4.62376 4.62774 4.63799 4.64731 4.65595 4.66982 4.81733 4.83449 4.83540 4.84188 4.84909 4.85981 5.04552 5.05460 5.06539 5.07598 5.09112 5.10768 5.12917 5.13337 5.13952 5.14454 5.14764 5.16584 5.25923 5.27524 5.27817 5.28324 5.28715 5.28947 5.35370 5.36507 5.37403 5.38999 5.39786 5.42972 5.43246 5.44273 5.45667 5.46468 5.46699 5.47082 5.57538 5.57820 5.58012 5.58198 5.58422 5.58492 5.64319 5.65043 5.66104 5.69215 5.69502 5.70547 5.75797 5.78381 5.78983 5.86942 5.87847 5.93750 6.88760 6.93881 6.94565 6.97401 6.98144 6.99200 6.99718 7.01170 7.01554 7.05203 7.05713 7.09930 14.38369 14.38731 14.39023 14.39236 14.39367 14.39397 14.39746 14.40245 14.40281 14.40849 14.41240 14.41802 14.42636 14.42924 14.44520 14.44879 14.45243 14.45639 14.65426 14.65880 14.65978 14.66781 14.66956 14.67168 15.05818 15.06050 15.06197 15.06336 15.06610 15.06818 49.98944 50.00171 50.00518 50.01084 50.01816 50.02711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.791984 0.499355 0.293093 0.295472 0.295923 0.303082 -0.800681 0.501533 -0.795770 0.293859 0.297916 0.502607 -0.795500 0.501477 -0.796417 0.501203 -0.816219 0.511052 -0.00000 2.2540 0.0229 2.5260 3.3856 -44.8798 -55.9299 -26.9677 -4.4091 5.0004 -1.9960 -2.2873 -13.3374 15.6247 -4.4091 5.0004 -1.9960 57.1544 8.3986 9.0802 7.4312 -15.2467 16.3663 -11.8642 4.6588 -5.4765 3.2978 -832.0753 -1028.7859 -71.8027 -75.1897 1.0652 -14.5271 -17.5549 19.3927 -7.0939 -319.6560 -127.2543 -108.1173 8.9810 16.8186 9.2012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR LAMSABHI 07-Nov-2022 0 Single Point 6Agua-solo CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8906426 RMSD=8.271e-09 Dipole=-0.8761267,-0.1281661,0.995062 Quadrupole=-0.9868034,-10.6408991,11.6277025,-2.0638798,-3.8655497,0.9728415 PG=C01 [X(H12O6)] 0 -0.8077587968 2.3607452859 0.6197438754 0 0.0724608829 2.2261475077 0.1957017692 0 -0.6769164561 2.1316573399 1.5481664067 0 2.4931214995 -0.3516190041 1.4107029889 0 -1.7956492484 -1.9611443712 1.291013961 0 -3.3427221877 0.7327211501 -0.3626394016 0 0.9026752379 -2.4550686174 -0.3231020609 0 -0.0427409514 -2.2691003819 -0.1150275969 0 1.6138790987 1.9603869743 -0.6075788019 0 1.4562301239 1.7995351914 -1.5461722295 0 0.9404625692 -2.535692575 -1.2840828865 0 1.9482877199 1.1036305088 -0.2520033057 0 -1.7170163943 -1.9636026399 0.3292302286 0 -1.9906841873 -1.0602848145 0.0434525144 0 2.541133281 -0.394909151 0.4476837801 0 1.9392110214 -1.1326786698 0.1920582291 0 -2.4299362279 0.5137533569 -0.5864303672 0 -1.8789769845 1.1920329099 -0.1288681031